Mrv1909 01122019522D          

 34 34  0  0  0  0            999 V2000
    3.3751    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1972   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9461    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -0.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -3.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -2.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -1.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    0.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 18  2  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
 17  5  1  1  0  0  0
  5 19  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 21  1  0  0  0  0
 22  9  1  1  0  0  0
  9 33  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04278

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=N[C@H](C1CCCCC1)C(=O)N([H])CC(=O)N([H])[C@@H](C)C(=O)N([H])CCCS)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1

> <INCHI_KEY>
YLLNYDDZOMCFDE-SMDDNHRTSA-N

> <FORMULA>
C17H32N6O3S

> <MOLECULAR_WEIGHT>
400.539

> <EXACT_MASS>
400.22565961

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991727018046599

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87069367557571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{2-[(2R)-2-cyclohexyl-2-[(diaminomethylidene)amino]acetamido]acetamido}-N-(3-sulfanylpropyl)propanamide

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-0.633166585162396

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.544327693383178

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.05307769523283

> <JCHEM_PKA_STRONGEST_BASIC>
10.758402055453589

> <JCHEM_POLAR_SURFACE_AREA>
151.7

> <JCHEM_REFRACTIVITY>
105.92159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(3-iodobenzyl)glutathione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04278

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide

> <SYNONYMS>
N-{(2R)-2-Cyclohexyl-2-[(diaminomethylene)amino]acetyl}glycyl-N-(3-sulfanylpropyl)-L-alaninamide

$$$$